2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid

C25H33FN4O5 — CID 59311301

About 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid

2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid (PubChem CID 59311301) has the molecular formula C25H33FN4O5 and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid
• PubChem CID: 59311301
• Molecular Formula: C25H33FN4O5
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.24
• IUPAC Name: 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid
• SMILES: CC(=O)N(CCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)CC(=O)O
• InChI: InChI=1S/C25H33FN4O5/c1-16(31)28(15-23(32)33)11-12-29-24(34)19-13-20(26)21(27-17-7-3-2-4-8-17)14-22(19)30(25(29)35)18-9-5-6-10-18/h13-14,17-18,27H,2-12,15H2,1H3,(H,32,33)
• InChIKey: IKLMGZMCQXNSMG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid?

The IUPAC name of 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid (CID 59311301) is 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid?

The canonical SMILES for 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid is CC(=O)N(CCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)CC(=O)O.

What is the InChIKey of 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid?

The InChIKey is IKLMGZMCQXNSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O5/c1-16(31)28(15-23(32)33)11-12-29-24(34)19-13-20(26)21(27-17-7-3-2-4-8-17)14-22(19)30(25(29)35)18-9-5-6-10-18/h13-14,17-18,27H,2-12,15H2,1H3,(H,32,33).

What are the key properties of 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid?

2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid has a molecular weight of 488.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid is sourced from PubChem (CID 59311301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).